Tl5P(S2I)2

Alexandria ALEX

Alex-ID: agm004680596 · 空间群: Amm2 (#38)

Alexandria Database API

基础信息

化学式

Tl5P(S2I)2

Alex-ID

agm004680596

元素数

位点数

空间群

Amm2 (#38)

晶系

orthorhombic

体积

438.11

Å³

晶胞参数 a

8.9853

晶胞参数 b

6.7353

晶胞参数 c

9.7167

α 角

90.00

β 角

90.00

γ 角

131.84

组成

元素组成（原子分数）

组成信息

化学式

Tl5P(S2I)2

5.00 · 41.7%

1.00 · 8.3%

4.00 · 33.3%

2.00 · 16.7%

能量与稳定性

凸包上方能量

0.0335

eV/atom

形成能

-0.6934

eV/atom

校正后总能量

-45.1718

原始总能量

-42.5180

电子结构

间接带隙

1.5443

直接带隙

1.5443

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C4D5_35_spg38

分解产物

Tl3PS4 TlI

计算时间

2022-06-22 22:20:05.771700

引用参考

Alexandria 官方页面

https://alexandria.icams.rub.de/

参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004680596).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX

@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

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样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm004680596
data_agm004680596
_cell_length_a     8.98533
_cell_length_b     6.73533
_cell_length_c     9.71669
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  131.83825
_cell_volume       438.11223
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tl1 Tl 0.15358 0.40184 0.21981 1.00000
  Tl2 Tl 0.40368 1.00000 0.50000 1.00000
  Tl3 Tl 0.15358 0.40184 0.78019 1.00000
  Tl4 Tl 0.75174 0.59816 0.78019 1.00000
  Tl5 Tl 0.75174 0.59816 0.21981 1.00000
  P1 P 0.35884 0.00000 0.00000 1.00000
  S1 S 0.49373 0.00000 0.17262 1.00000
  S2 S 0.49373 0.00000 0.82738 1.00000
  S3 S 0.40401 0.34291 0.00000 1.00000
  S4 S 0.06110 0.65709 0.00000 1.00000
  I1 I 0.91445 0.44898 0.50000 1.00000
  I2 I 0.46547 0.55102 0.50000 1.00000

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